MMsINC Database Search


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MMsINC code: MMs02479004

Type: Neutral
Formula: C₉H₁₈N₂

SMILES:

NC1C2C(CC1)CCCC2N

InChI:

InChI=1/C9H18N2/c10-7-3-1-2-6-4-5-8(11)9(6)7/h6-9H,1-5,10-11H2/t6-,7+,8-,9-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.32 kcal/mol

Physical Properties
Molecular Weight: 154.257 g/mol	logS: -0.7459	SlogP: 0.8511	Reactive groups: 0

Topological Properties
Globularity: 0.243332	Sterimol/B1: 2.72396	Sterimol/B2: 3.3247	Sterimol/B3: 3.43047
Sterimol/B4: 4.47129	Sterimol/L: 9.46122

Surface and Volume Properties
Accessible surface: 342.103	Positive charged surface: 290.827	Negative charged surface: 51.2759	Volume: 168.125
Hydrophobic surface: 260.761	Hydrophilic surface: 81.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02479006
NCID-ZINC05600465